N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 653792
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c22-11-14(8-13-6-7-24-12-13)9-19-18(23)16-10-20-21-17(16)15-4-2-1-3-5-15/h1-7,10,12,14,22H,8-9,11H2,(H,19,23)(H,20,21)
• InChIKey: PEPCBFBNXNPXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.949639
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5927753
• LogD (pH = 7.4): 2.5916033
• Log P: 2.5928178
• 摩尔折射率: 95.8606 cm^3
• 极化性: 37.149353 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.66
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7